2-methyl-6-(piperidin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 700256
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(ncnc1)c1c(CNc2nc(nc(c2)C2CNCCC2)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cncn2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H23N7/c1-14-24-17(15-6-4-8-20-10-15)9-19(25-14)22-11-16-5-2-3-7-18(16)26-13-21-12-23-26/h2-3,5,7,9,12-13,15,20H,4,6,8,10-11H2,1H3,(H,22,24,25)
• InChIKey: NQAFBCGKQSPGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-3-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-3-yl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.166029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3879051
• LogD (pH = 7.4): -0.205264
• Log P: 2.0648675
• 摩尔折射率: 104.8715 cm^3
• 极化性: 38.992714 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.28
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5